element(s): ['W'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2041'] model name: Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['W'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.2041, 0, 0], [0, 3.2041, 0], [0, 0, 3.2041]] ========================================= Step Time Energy fmax BFGS: 0 18:14:44 -17.766287 0.4563 BFGS: 1 18:14:44 -17.772343 0.1606 BFGS: 2 18:14:44 -17.773166 0.0062 BFGS: 3 18:14:44 -17.773168 0.0001 BFGS: 4 18:14:44 -17.773168 0.0000 BFGS: 5 18:14:44 -17.773168 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4758574731717645e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.188193759449512, 5.7993992335515235e-33, -2.4616455207917176e-33], [1.609089177295385e-33, 3.1881937594495118, -2.9686761245377404e-20], [5.2391127601522244e-33, -2.968676124538385e-20, 3.188193759449512]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.47585747e-14 -1.47585747e-14 -1.47585747e-14 1.08699826e-30 8.27178447e-63 -2.81491403e-64] energy per atom = -8.886583758339324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0